Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-12 00:37:03 UTC |
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Update Date | 2021-09-26 23:18:29 UTC |
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HMDB ID | HMDB0260386 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 5-O-(Butanoyloxymethyl) 3-O-methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate |
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Description | methyl 5-{[(butanoyloxy)methoxy]carbonyl}-4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3-carboxylate belongs to the class of organic compounds known as dihydropyridinecarboxylic acids and derivatives. Dihydropyridinecarboxylic acids and derivatives are compounds containing a dihydropyridine moiety bearing a carboxylic acid group. Based on a literature review very few articles have been published on methyl 5-{[(butanoyloxy)methoxy]carbonyl}-4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3-carboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-o-(butanoyloxymethyl) 3-o-methyl (4r)-4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-O-(Butanoyloxymethyl) 3-O-methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | CCCC(=O)OCOC(=O)C1=C(C)N=C(C)C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC InChI=1S/C21H23Cl2NO6/c1-5-7-15(25)29-10-30-21(27)17-12(3)24-11(2)16(20(26)28-4)18(17)13-8-6-9-14(22)19(13)23/h6,8-9,16,18H,5,7,10H2,1-4H3 |
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Synonyms | Value | Source |
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Methyl 5-{[(butanoyloxy)methoxy]carbonyl}-4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3-carboxylic acid | Generator | 5-O-(Butanoyloxymethyl) 3-O-methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid | Generator |
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Chemical Formula | C21H23Cl2NO6 |
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Average Molecular Weight | 456.32 |
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Monoisotopic Molecular Weight | 455.0902429 |
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IUPAC Name | methyl 5-{[(butanoyloxy)methoxy]carbonyl}-4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3-carboxylate |
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Traditional Name | methyl 5-{[(butanoyloxy)methoxy]carbonyl}-4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | CCCC(=O)OCOC(=O)C1=C(C)N=C(C)C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC |
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InChI Identifier | InChI=1S/C21H23Cl2NO6/c1-5-7-15(25)29-10-30-21(27)17-12(3)24-11(2)16(20(26)28-4)18(17)13-8-6-9-14(22)19(13)23/h6,8-9,16,18H,5,7,10H2,1-4H3 |
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InChI Key | PLWGSEYKEKXMIX-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as dihydropyridinecarboxylic acids and derivatives. Dihydropyridinecarboxylic acids and derivatives are compounds containing a dihydropyridine moiety bearing a carboxylic acid group. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyridines and derivatives |
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Sub Class | Hydropyridines |
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Direct Parent | Dihydropyridinecarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Tricarboxylic acid or derivatives
- Dihydropyridinecarboxylic acid derivative
- 1,2-dichlorobenzene
- Acylal
- Halobenzene
- Fatty acid ester
- Chlorobenzene
- Fatty acyl
- Benzenoid
- Monocyclic benzene moiety
- Aryl halide
- Aryl chloride
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Methyl ester
- Ketimine
- Carboxylic acid ester
- Azacycle
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Carboxylic acid derivative
- Acetal
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Imine
- Carbonyl group
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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5-O-(Butanoyloxymethyl) 3-O-methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate | CCCC(=O)OCOC(=O)C1=C(C)N=C(C)C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC | 4100.6 | Standard polar | 33892256 | 5-O-(Butanoyloxymethyl) 3-O-methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate | CCCC(=O)OCOC(=O)C1=C(C)N=C(C)C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC | 2816.0 | Standard non polar | 33892256 | 5-O-(Butanoyloxymethyl) 3-O-methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate | CCCC(=O)OCOC(=O)C1=C(C)N=C(C)C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC | 2892.6 | Semi standard non polar | 33892256 |
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